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| SMILES: | O1CCCC1CNc1ccc(cc1N1C(=O)C2C(CC=CC2)C1=O)C(=O)[O-] |
| InChI: | InChI=1/C20H22N2O5/c23-18-14-5-1-2-6-15(14)19(24)22(18)17-10-12(20(25)26)7-8-16(17)21-11-13-4-3-9-27-13/h1-2,7-8,10,13-15,21H,3-6,9,11H2,(H,25,26)/p-1/t13-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -2.66992 | SlogP: 1.0966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736939 | Sterimol/B1: 3.24635 | Sterimol/B2: 3.81238 | Sterimol/B3: 4.26585 | |||
| Sterimol/B4: 10.0223 | Sterimol/L: 14.6622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.137 | Positive charged surface: 392.811 | Negative charged surface: 217.326 | Volume: 337.5 | |||
| Hydrophobic surface: 427.938 | Hydrophilic surface: 182.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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